2-(5-Acetyl-4-hydroxy-2,3-dihydro-1-benzofuran-2-yl)prop-2-enal

Details

• Internal ID: 85ae0af1-e07e-49f9-b4a9-3cc5157abd2d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Acetophenones
• IUPAC Name: 2-(5-acetyl-4-hydroxy-2,3-dihydro-1-benzofuran-2-yl)prop-2-enal
• SMILES (Canonical): CC(=O)C1=C(C2=C(C=C1)OC(C2)C(=C)C=O)O
• SMILES (Isomeric): CC(=O)C1=C(C2=C(C=C1)OC(C2)C(=C)C=O)O
• InChI: InChI=1S/C13H12O4/c1-7(6-14)12-5-10-11(17-12)4-3-9(8(2)15)13(10)16/h3-4,6,12,16H,1,5H2,2H3
• InChI Key: XXLABZQBOVMNJO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₄
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.71%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.04%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.74%	91.49%
CHEMBL2581	P07339	Cathepsin D	83.37%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.42%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.35%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.00%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.28%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.18%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.00%	94.73%

Plants that contains it

• Osteospermum imbricatum

Cross-Links

• PubChem: 163060499
• LOTUS: LTS0204030
• wikiData: Q105344084